N-{2-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}benzamide

• ChemBase编号: 448457
• 分子式: C15H20N2O4
• 平均质量: 292.3303
• 单一同位素质量: 292.14230713
• SMILES: N1(C(=O)CNC(=O)c2ccccc2)CC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(C1)C(=O)CNC(=O)c1ccccc1
• InChI: InChI=1S/C15H20N2O4/c18-11-15(21)7-4-8-17(10-15)13(19)9-16-14(20)12-5-2-1-3-6-12/h1-3,5-6,18,21H,4,7-11H2,(H,16,20)
• InChIKey: XIYADAVILUTJMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}benzamide
• IUPAC传统名: N-{2-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}benzamide
• 别名: N-{2-[3-hydroxy-3-(hydroxymethyl)-1-piperidinyl]-2-oxoethyl}benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.542406
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.8249158
• LogD (pH = 7.4): -0.82491606
• Log P: -0.82491577
• 摩尔折射率: 77.4187 cm^3
• 极化性: 29.663116 Å^3
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.7
• LOG S: -2.04
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 4